(2R,3R)-N-[[5-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-[(E)-hydroxyiminomethyl]thiophen-3-yl]phenyl]methyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;3-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]-N-phenylthiophene-2-carboxamide

C133H134ClN15O23S5 — CID 172967104

About (2R,3R)-N-[[5-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-[(E)-hydroxyiminomethyl]thiophen-3-yl]phenyl]methyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;3-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]-N-phenylthiophene-2-carboxamide

(2R,3R)-N-[[5-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-[(E)-hydroxyiminomethyl]thiophen-3-yl]phenyl]methyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;3-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]-N-phenylthiophene-2-carboxamide (PubChem CID 172967104) has the molecular formula C133H134ClN15O23S5 and a molecular weight of 2506.40 g/mol. Its IUPAC name is (2R,3R)-N-[[5-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-[(E)-hydroxyiminomethyl]thiophen-3-yl]phenyl]methyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;3-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]-N-phenylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[[5-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-[(E)-hydroxyiminomethyl]thiophen-3-yl]phenyl]methyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;3-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]-N-phenylthiophene-2-carboxamide
• PubChem CID: 172967104
• Molecular Formula: C133H134ClN15O23S5
• Molecular Weight: 2506.40 g/mol
• Exact Mass: 2503.81
• IUPAC Name: (2R,3R)-N-[[5-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-[(E)-hydroxyiminomethyl]thiophen-3-yl]phenyl]methyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;3-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]-N-phenylthiophene-2-carboxamide
• SMILES: COc1ccccc1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2ccccc2)n1.O=C(NCc1cc(Cc2ccccc2Cl)cs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(-c2ccsc2/C=N/O)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1.O=C(NCc1ccc(Cn2cnc3ccccc32)s1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(Nc1ccccc1)c1sccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2ccccc2)cc1
• InChI: InChI=1S/C32H31N3O5S.C26H29N3O5S.C26H27N3O5S.C25H24N4O4S.C24H23ClN2O4S/c36-27(28(37)32(40)35-18-7-12-26(35)23-8-3-1-4-9-23)30(38)33-20-21-13-15-22(16-14-21)25-17-19-41-29(25)31(39)34-24-10-5-2-6-11-24;1-34-21-12-6-5-10-18(21)14-19-16-35-22(28-19)15-27-25(32)23(30)24(31)26(33)29-13-7-11-20(29)17-8-3-2-4-9-17;30-23(24(31)26(33)29-13-4-7-21(29)19-5-2-1-3-6-19)25(32)27-15-17-8-10-18(11-9-17)20-12-14-35-22(20)16-28-34;30-22(23(31)25(33)28-12-16-5-1-2-6-17(16)13-28)24(32)26-11-18-9-10-19(34-18)14-29-15-27-20-7-3-4-8-21(20)29;25-20-8-4-3-5-16(20)9-15-10-19(32-14-15)11-26-23(30)21(28)22(29)24(31)27-12-17-6-1-2-7-18(17)13-27/h1-6,8-11,13-17,19,26-28,36-37H,7,12,18,20H2,(H,33,38)(H,34,39);2-6,8-10,12,16,20,23-24,30-31H,7,11,13-15H2,1H3,(H,27,32);1-3,5-6,8-12,14,16,21,23-24,30-31,34H,4,7,13,15H2,(H,27,32);1-10,15,22-23,30-31H,11-14H2,(H,26,32);1-8,10,14,21-22,28-29H,9,11-13H2,(H,26,30)/b;;28-16+;;/t26-,27-,28-;20?,23-,24-;21-,23-,24-;22-,23-;21-,22-/m11111/s1
• InChIKey: DJMJPMHBMLQPCE-AQMLTOCISA-N
• XLogP: 14.64
• TPSA: 550.98 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 40
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2506.40
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[5-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-[(E)-hydroxyiminomethyl]thiophen-3-yl]phenyl]methyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;3-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]-N-phenylthiophene-2-carboxamide?

The IUPAC name of (2R,3R)-N-[[5-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-[(E)-hydroxyiminomethyl]thiophen-3-yl]phenyl]methyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;3-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]-N-phenylthiophene-2-carboxamide (CID 172967104) is (2R,3R)-N-[[5-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-[(E)-hydroxyiminomethyl]thiophen-3-yl]phenyl]methyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;3-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]-N-phenylthiophene-2-carboxamide.

What is the SMILES notation for (2R,3R)-N-[[5-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-[(E)-hydroxyiminomethyl]thiophen-3-yl]phenyl]methyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;3-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]-N-phenylthiophene-2-carboxamide?

The canonical SMILES for (2R,3R)-N-[[5-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-[(E)-hydroxyiminomethyl]thiophen-3-yl]phenyl]methyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;3-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]-N-phenylthiophene-2-carboxamide is COc1ccccc1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2ccccc2)n1.O=C(NCc1cc(Cc2ccccc2Cl)cs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(-c2ccsc2/C=N/O)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1.O=C(NCc1ccc(Cn2cnc3ccccc32)s1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(Nc1ccccc1)c1sccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2ccccc2)cc1.

What is the InChIKey of (2R,3R)-N-[[5-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-[(E)-hydroxyiminomethyl]thiophen-3-yl]phenyl]methyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;3-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]-N-phenylthiophene-2-carboxamide?

The InChIKey is DJMJPMHBMLQPCE-AQMLTOCISA-N. The full InChI is InChI=1S/C32H31N3O5S.C26H29N3O5S.C26H27N3O5S.C25H24N4O4S.C24H23ClN2O4S/c36-27(28(37)32(40)35-18-7-12-26(35)23-8-3-1-4-9-23)30(38)33-20-21-13-15-22(16-14-21)25-17-19-41-29(25)31(39)34-24-10-5-2-6-11-24;1-34-21-12-6-5-10-18(21)14-19-16-35-22(28-19)15-27-25(32)23(30)24(31)26(33)29-13-7-11-20(29)17-8-3-2-4-9-17;30-23(24(31)26(33)29-13-4-7-21(29)19-5-2-1-3-6-19)25(32)27-15-17-8-10-18(11-9-17)20-12-14-35-22(20)16-28-34;30-22(23(31)25(33)28-12-16-5-1-2-6-17(16)13-28)24(32)26-11-18-9-10-19(34-18)14-29-15-27-20-7-3-4-8-21(20)29;25-20-8-4-3-5-16(20)9-15-10-19(32-14-15)11-26-23(30)21(28)22(29)24(31)27-12-17-6-1-2-7-18(17)13-27/h1-6,8-11,13-17,19,26-28,36-37H,7,12,18,20H2,(H,33,38)(H,34,39);2-6,8-10,12,16,20,23-24,30-31H,7,11,13-15H2,1H3,(H,27,32);1-3,5-6,8-12,14,16,21,23-24,30-31,34H,4,7,13,15H2,(H,27,32);1-10,15,22-23,30-31H,11-14H2,(H,26,32);1-8,10,14,21-22,28-29H,9,11-13H2,(H,26,30)/b;;28-16+;;/t26-,27-,28-;20?,23-,24-;21-,23-,24-;22-,23-;21-,22-/m11111/s1.

What are the key properties of (2R,3R)-N-[[5-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-[(E)-hydroxyiminomethyl]thiophen-3-yl]phenyl]methyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;3-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]-N-phenylthiophene-2-carboxamide?

(2R,3R)-N-[[5-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-[(E)-hydroxyiminomethyl]thiophen-3-yl]phenyl]methyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;3-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]-N-phenylthiophene-2-carboxamide has a molecular weight of 2506.40 g/mol, XLogP of 14.64, 40 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[[5-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-[(E)-hydroxyiminomethyl]thiophen-3-yl]phenyl]methyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;3-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 172967104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).